LAMMPS (15 Jun 2020)
  using 1 OpenMP thread(s) per MPI task
## This script first uses fix qtb to equilibrate alpha quartz structure to an initial state with quantum nuclear correction and then simulate shock induced phase transition through the quantum thermal bath multi-scale shock technique
variable                x_rep equal 2   #plot is made with x_rep = 8                                            #x-direction replication number
variable                y_rep equal 1   #plot is made with y_rep = 5                                            #y-direction replication number
variable                z_rep equal 4   #plot is made with z_rep = 15                                           #z-direction replication number
variable                cut_off equal 10.0                                                                      #Cut-off distance for the Buckingham term (Angstrom in metal units)
variable                pressure equal 1.03125                                                                  #Initial state pressure (bar in metal units)
variable                temperature equal 300.0                                                                 #Initial state quantum temperature (K in metal units)
variable                delta_t equal 1.0e-3                                                                    #MD timestep length (ps in metal units)
variable                damp_qtb equal 1                                                                        #1/gamma where gamma is the friction coefficient in quantum thermal bath (ps in metal units)
variable                v_msst equal 78.0                                                                       #Shock velocity (Angstrom/ps in metal units)
variable                q_msst equal 40.0                                                                       #Box mass-like parameter in the MSST (mass^2/length^4, where mass=grams/mole and length=Angstrom in metal units)
variable                tscale_msst equal 0.05                                                                  #Temperature reduction parameter in the MSST (unitless)
variable                eta_qbmsst equal 1.0                                                                    #Coupling constant between the shock and the quantum thermal bath (unitless constant)


## This part uses fix qtb to prepare alpha-quartz with quantum nuclear correction of the initial state
include                 alpha_quartz_qtb.mod
## This script first constructs an alpha quartz structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.


## This part defines units, alpha-quartz crystal, and atomic information
#General
units                   metal
dimension               3
boundary                p p p
atom_style              charge

#Lattice
lattice                 custom 1.0                         a1      4.916000 0.000000 0.000000                         a2      -2.45800 4.257381 0.000000                         a3      0.000000 0.000000 5.405400                                                 basis   0.469700 0.000000 0.000000                         basis   0.000000 0.469700 0.666667                         basis   0.530300 0.530300 0.333333                                                 basis   0.413500 0.266900 0.119100                         basis   0.266900 0.413500 0.547567                         basis   0.733100 0.146600 0.785767                         basis   0.586500 0.853400 0.214233                         basis   0.853400 0.586500 0.452433                         basis   0.146600 0.733100 0.880900                                                      #American Mineralogist 65 920 1980 (Space Group 154)
Lattice spacing in x,y,z = 7.374 4.25738 5.4054

#Computational Cell
region                  orthorhombic_unit_cell block 0 4.916000 0 8.514762 0 5.405400 units box
create_box              2 orthorhombic_unit_cell
Created orthogonal box = (0.0 0.0 0.0) to (4.916 8.514762 5.4054)
  1 by 1 by 1 MPI processor grid
create_atoms            1 box                         basis   1 1                         basis   2 1                         basis   3 1                         basis   4 2                         basis   5 2                         basis   6 2                         basis   7 2                         basis   8 2                         basis   9 2
Created 18 atoms
  create_atoms CPU = 0.000 seconds
replicate               ${x_rep} ${y_rep} ${z_rep}
replicate               2 ${y_rep} ${z_rep}
replicate               2 1 ${z_rep}
replicate               2 1 4
  orthogonal box = (0.0 0.0 0.0) to (9.832 8.514762 21.6216)
  1 by 1 by 1 MPI processor grid
  144 atoms
  replicate CPU = 0.000271082 secs

#Atomic Information
mass                    1 28.085500
mass                    2 15.999400
set                     type 1 charge +2.4
  48 settings made for charge
set                     type 2 charge -1.2
  96 settings made for charge


## This part implements the BKS pair potential with a cut-off distance for the Buckingham term. Long range Coulomb interactions are evaluated with the pppm method.
include                 alpha_quartz_potential.mod
#This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.

#Pair Potentials
pair_style              hybrid/overlay buck/coul/long ${cut_off} table linear 39901
pair_style              hybrid/overlay buck/coul/long 10 table linear 39901
pair_coeff              1 1 buck/coul/long 0.0 1.0 0.0                                                          #No interactions between Si atoms
pair_coeff              1 2 buck/coul/long 18003.757200 0.205205 133.538100
pair_coeff              2 2 buck/coul/long 1388.773000  0.362319 175.000000                                     #BKS interaction in PRL 64 1955 (1990)
pair_modify             shift yes
pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
WARNING: 1 of 39901 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:471)
kspace_style            pppm 1.0e-4

#Neighbor style
neighbor                2.0 bin
neigh_modify            check yes every 1 delay 0 page 100000 one 2000


## This part equilibrates your crystal to a pressure of ${pressure}(unit pressure) and a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
variable                p_damp equal ${delta_t}*1000                                                            #Recommended pressure damping parameter in fix nph
variable                p_damp equal 0.001*1000                                                            
fix                     scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} ptemp ${temperature}                                #NPH does the time integration
fix                     scapegoat_qtb all nph iso 1.03125 ${pressure} ${p_damp} ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 ${p_damp} ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 1 ptemp ${temperature}                                
fix                     scapegoat_qtb all nph iso 1.03125 1.03125 1 ptemp 300                                
fix                     quartz_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100 #Change f_max (THz) if your Debye frequency is higher
fix                     quartz_qtb all qtb temp 300 damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100 
fix                     quartz_qtb all qtb temp 300 damp 1 seed 35082 f_max 120.00 N_f 100 
thermo_style            custom step temp press etotal vol lx ly lz pxx pyy pzz pxy pyz pxz
thermo                  200
run                     2000                                                                                    # 2 ps
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
  G vector (1/distance) = 0.301598
  grid = 9 8 15
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00117056
  estimated relative force accuracy = 8.12908e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 5280 1080
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 80.09 | 80.09 | 80.09 Mbytes
Step Temp Press TotEng Volume Lx Ly Lz Pxx Pyy Pzz Pxy Pyz Pxz 
       0            0   -34026.791   -2793.6042    1810.0985        9.832     8.514762      21.6216   -37470.578   -37470.432   -27139.363 -6.4345368e-12   0.94245783 4.2212262e-10 
     200     170.7381    43248.332   -2790.8398     1879.164    9.9554912    8.6217086     21.89317    39337.624    42979.126    47428.246    324.91326    454.85872   -2034.6053 
     400    258.09921     -28257.8   -2788.3487    1856.1432    9.9146707    8.5863569    21.803402   -19478.873   -29571.375   -35723.152    4633.9026    8487.8103   -626.12005 
     600    277.77032   -22751.351   -2786.2715    1866.9783    9.9339253    8.6030319    21.845744   -21727.335   -29200.027   -17326.692   -4327.8571   -8218.4965    252.30681 
     800     349.8665    30508.003   -2784.2204    1873.4953    9.9454706    8.6130304    21.871134    29929.055    33562.672    28032.281   -3188.5605    12329.482    7558.5678 
    1000    373.67651   -18839.569   -2783.2178    1855.5937    9.9136922    8.5855095     21.80125   -18063.486   -22288.321   -16166.902   -416.09547   -10368.975    9030.4208 
    1200     423.3474    6846.9905   -2781.9271    1896.2131    9.9855083    8.6477041    21.959181    2147.3938    11765.857    6627.7202   -7627.6782   -1297.6517   -4758.4746 
    1400    418.54527   -6416.7506   -2781.4358    1834.2719    9.8755745    8.5524986    21.717425    5693.0543   -19487.901    -5455.405    827.66513    -523.1508   -3890.9919 
    1600    429.42796    3939.8836   -2780.5861    1895.8859     9.984934    8.6472068    21.957918    3755.6959   -1326.4343    9390.3893    1948.1153    4489.8629    1466.0914 
    1800     447.7623   -8344.6306   -2780.1071    1858.4925    9.9188518    8.5899779    21.812596   -17549.498    3336.8135   -10821.208    1643.4226   -644.56065   -8935.9666 
    2000     438.1306   -6691.4691   -2780.7407    1871.3547    9.9416812    8.6097487    21.862801   -6959.2196   -8486.8466    -4628.341   -1019.9006    443.03694    -2751.917 
Loop time of 2.46815 on 1 procs for 2000 steps with 144 atoms

Performance: 70.012 ns/day, 0.343 hours/ns, 810.323 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.0003     | 2.0003     | 2.0003     |   0.0 | 81.04
Kspace  | 0.20006    | 0.20006    | 0.20006    |   0.0 |  8.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023753   | 0.023753   | 0.023753   |   0.0 |  0.96
Output  | 0.0001986  | 0.0001986  | 0.0001986  |   0.0 |  0.01
Modify  | 0.23896    | 0.23896    | 0.23896    |   0.0 |  9.68
Other   |            | 0.004907   |            |       |  0.20

Nlocal:    144 ave 144 max 144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3943 ave 3943 max 3943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    41952 ave 41952 max 41952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 41952
Ave neighs/atom = 291.333
Neighbor list builds = 0
Dangerous builds = 0
unfix                   quartz_qtb
unfix                   scapegoat_qtb


## This part demonstrates how to retart fix qbmsst during any stage of the shock simulation.
## PPPM may break down when compression ratio becomes extremely large. One can always use this restart technique to resume the shock simulation.
#Compression restart 1
reset_timestep          0
#Beta is the number of time steps between each update of the quantum bath temperature. Setting a larger beta can reduce thermal flactuations.
fix                     shock all qbmsst z ${v_msst} q ${q_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q ${q_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale ${tscale_msst} damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.05 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init 300
QBMSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) =  4.00000e+01
  Shock velocity =  7.80000e+01
  Artificial viscosity (units of mass/length/time) =  0.00000e+00
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step
fix_modify              shock energy yes
variable                dhug equal f_shock[1]
variable                dray equal f_shock[2]
variable                lgr_vel equal f_shock[3]
variable                lgr_pos equal f_shock[4]
variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
thermo                  200
timestep                ${delta_t}
timestep                0.001
run                     1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
  G vector (1/distance) = 0.303132
  grid = 9 8 16
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00104699
  estimated relative force accuracy = 7.27093e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 5520 1152
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Fix QBMSST v0 =  1.87135e+03
Fix QBMSST p0 = -4.62948e+03
Fix QBMSST e0 = to be -2.78074e+03
Fix QBMSST initial strain rate of -4.01096e-01 established by reducing temperature by factor of  5.00000e-02
Per MPI rank memory allocation (min/avg/max) = 80.1 | 80.1 | 80.1 Mbytes
Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
       0          300   -6922.9433   -2780.7394    1871.3547    9.9416812    8.6097487    21.862801   -4819.9907    10.953265   -190.51273            0            0 
     200    294.95797    54876.416   -2779.2988    1723.7621    9.9416812    8.6097487    20.138495    108897.19   -29.773973   -9271.7281    6.1518102   -15.057867 
     400     288.3711    139521.03   -2778.7321    1628.5574    9.9416812    8.6097487    19.026231    222107.71    8.0682073    24727.575    10.120041   -28.714693 
     600    280.56521    98070.281   -2779.8934    1687.2434    9.9416812    8.6097487    19.711852    164558.51    2.6076928    16005.656    7.6739491   -42.705007 
     800    274.94701    106060.26   -2779.2916    1651.0723    9.9416812    8.6097487    19.289269     176842.6   -39.645354   -1804.9466    9.1815975   -56.628078 
    1000    268.47106    189695.34   -2779.4951    1492.6355    9.9416812    8.6097487    17.438272     277351.5   -84.834482   -33116.996    15.785409   -69.870519 
Loop time of 2.05219 on 1 procs for 1000 steps with 144 atoms

Performance: 42.101 ns/day, 0.570 hours/ns, 487.284 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6815     | 1.6815     | 1.6815     |   0.0 | 81.94
Kspace  | 0.10373    | 0.10373    | 0.10373    |   0.0 |  5.05
Neigh   | 0.0061183  | 0.0061183  | 0.0061183  |   0.0 |  0.30
Comm    | 0.012444   | 0.012444   | 0.012444   |   0.0 |  0.61
Output  | 0.00014687 | 0.00014687 | 0.00014687 |   0.0 |  0.01
Modify  | 0.24529    | 0.24529    | 0.24529    |   0.0 | 11.95
Other   |            | 0.002948   |            |       |  0.14

Nlocal:    144 ave 144 max 144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4243 ave 4243 max 4243 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    48210 ave 48210 max 48210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 48210
Ave neighs/atom = 334.792
Neighbor list builds = 8
Dangerous builds = 0
write_restart           restart.1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
  G vector (1/distance) = 0.306435
  grid = 9 8 15
  stencil order = 5
  estimated absolute RMS force accuracy = 0.000955688
  estimated relative force accuracy = 6.63689e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 5280 1080
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none

#Compression restart 2
#Read restart file and load potential again
clear
  using 1 OpenMP thread(s) per MPI task
read_restart            restart.1000
  restoring atom style charge from restart
  orthogonal box = (-0.05484062286382799 -0.04749337384227555 2.0916641327653274) to (9.886840622863804 8.562255373842252 19.52993586723476)
  1 by 1 by 1 MPI processor grid
  restoring pair style hybrid/overlay from restart
  144 atoms
  read_restart CPU = 0.0002563 secs
include                 alpha_quartz_potential.mod
#This script implements the BKS pair potential for various silicon dioxide compounds. Inner part is fixed with a harmonic potential. Long range Coulomb interactions are evaluated with the pppm method.

#Pair Potentials
pair_style              hybrid/overlay buck/coul/long ${cut_off} table linear 39901
pair_style              hybrid/overlay buck/coul/long 10 table linear 39901
pair_coeff              1 1 buck/coul/long 0.0 1.0 0.0                                                          #No interactions between Si atoms
pair_coeff              1 2 buck/coul/long 18003.757200 0.205205 133.538100
pair_coeff              2 2 buck/coul/long 1388.773000  0.362319 175.000000                                     #BKS interaction in PRL 64 1955 (1990)
pair_modify             shift yes
pair_coeff              1 2 table potential_SiO2.TPF Si-O ${cut_off}
pair_coeff              1 2 table potential_SiO2.TPF Si-O 10
pair_coeff              2 2 table potential_SiO2.TPF O-O ${cut_off}                                             #See the potential file for more information
pair_coeff              2 2 table potential_SiO2.TPF O-O 10                                             
WARNING: 1 of 39901 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:471)
kspace_style            pppm 1.0e-4

#Neighbor style
neighbor                2.0 bin
neigh_modify            check yes every 1 delay 0 page 100000 one 2000
#Use the same fix id and add no tscale if the system is already compressed
fix                     shock all qbmsst z ${v_msst} q ${q_msst} tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q ${q_msst} tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp ${damp_qtb} f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta ${eta_qbmsst} beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init ${temperature}
fix                     shock all qbmsst z 78 q 40 tscale 0.0 damp 1 f_max 120 N_f 100 seed 35082 eta 1 beta 5 T_init 300
QBMSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) =  4.00000e+01
  Shock velocity =  7.80000e+01
  Artificial viscosity (units of mass/length/time) =  0.00000e+00
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step
Resetting global fix info from restart file:
  fix style: qbmsst, fix ID: shock
fix_modify              shock energy yes
variable                dhug equal f_shock[1]
variable                dray equal f_shock[2]
variable                lgr_vel equal f_shock[3]
variable                lgr_pos equal f_shock[4]
variable                T_qm equal f_shock[5]                                                                   #Temperature with quantum nuclear correction
thermo_style            custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
thermo                  500
timestep                ${delta_t}
timestep                0.001
restart                 1000 restart
run                     10000                                                                                   #10 ps
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:332)
  G vector (1/distance) = 0.306435
  grid = 9 8 15
  stencil order = 5
  estimated absolute RMS force accuracy = 0.000955688
  estimated relative force accuracy = 6.63689e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 5280 1080
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 2 2 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair buck/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 80.12 | 80.12 | 80.12 Mbytes
Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos 
    1000    268.47106    189686.77   -2781.5194    1492.6355    9.9416812    8.6097487    17.438272    277378.37   -84.692548   -33090.129    15.785409            0 
    1500    362.13476    692245.96   -2800.9352    1011.2037    9.9416812    8.6097487    11.813766    661095.53    188.71833   -49928.712    35.851981    -24.11484 
    2000    860.78914     714816.8    -2830.893    997.64749    9.9416812    8.6097487     11.65539    653537.64    852.68158   -68765.537     36.41702   -44.978484 
    2500    1620.8281    709511.19   -2840.8217    1000.3425    9.9416812    8.6097487    11.686875    660030.01    1184.3105   -60030.892    36.304689    -65.69966 
    3000    2395.6824    649526.84   -2832.6859    995.56591    9.9416812    8.6097487    11.631071    660984.37    939.07209   -63050.693    36.503782   -86.383242 
    3500    3034.6774    715794.56   -2822.6098     995.8622    9.9416812    8.6097487    11.634532    712849.74    1055.7295   -10938.816    36.491433   -106.99315 
    4000    3487.9039    736791.25   -2804.1216    994.13867    9.9416812    8.6097487    11.614397    765817.85    943.15747    40595.305    36.563271   -127.76315 
    4500    3718.6279     813775.8   -2788.1942    995.82514    9.9416812    8.6097487    11.634099    881961.06    1370.5559    158141.68    36.492977   -148.68649 
    5000    3691.4947    750146.58   -2770.5541    1018.4785    9.9416812    8.6097487    11.898756    770500.36     196.2793    65528.786    35.548762    -169.8589 
    5500    3585.8602    831522.51   -2766.0198    1005.6834    9.9416812    8.6097487    11.749273    916093.67    1088.1987    200476.48    36.082073   -190.89436 
    6000    3431.6405    749891.94   -2771.6404    1011.9077    9.9416812    8.6097487     11.82199    781321.11    268.24344     70882.55     35.82264   -212.20913 
    6500    3350.2876    666113.16   -2780.4124    1028.8353    9.9416812    8.6097487    12.019753    749294.32    371.38231    52939.676    35.117081   -233.59556 
    7000    3339.2397     675783.2   -2782.7559    1022.6541    9.9416812    8.6097487    11.947539    690109.39   -26.949124   -11388.054    35.374719   -254.95868 
    7500     3395.582    726601.74   -2784.7652    1018.1439    9.9416812    8.6097487    11.894846    759167.86     506.5811    53917.852     35.56271   -276.24361 
    8000    3393.2372    625141.93   -2771.6398    1035.4915    9.9416812    8.6097487    12.097517    598674.46   -895.80046   -92142.112    34.839641   -297.61681 
    8500    3272.9752    659367.77    -2776.608    1031.8188    9.9416812    8.6097487    12.054609    688358.42   -142.30814   -5513.8593    34.992722   -318.94541 
    9000    3277.8848    724828.76   -2777.6502    1017.6314    9.9416812    8.6097487    11.888859    724452.11    58.574942    18775.738     35.58407    -340.1718 
    9500    3273.7854    620652.38   -2780.0794    1023.5922    9.9416812    8.6097487    11.958499    747175.42     317.3826    46458.505    35.335617   -361.41643 
   10000    3329.1766    668606.38   -2786.3493    1022.9534    9.9416812    8.6097487    11.951035    703351.81    168.14538      2103.38    35.362244   -382.64609 
   10500    3398.9956    642919.16   -2784.2833    1016.2587    9.9416812    8.6097487    11.872822    661298.16   -230.03577    -45520.34    35.641287   -403.78721 
   11000    3418.7053    675754.06   -2782.6318    1005.7483    9.9416812    8.6097487     11.75003    689789.84   -136.97148   -25773.422    36.079372   -424.97556 
Loop time of 32.4277 on 1 procs for 10000 steps with 144 atoms

Performance: 26.644 ns/day, 0.901 hours/ns, 308.378 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.397     | 28.397     | 28.397     |   0.0 | 87.57
Kspace  | 1.0225     | 1.0225     | 1.0225     |   0.0 |  3.15
Neigh   | 0.27594    | 0.27594    | 0.27594    |   0.0 |  0.85
Comm    | 0.1797     | 0.1797     | 0.1797     |   0.0 |  0.55
Output  | 0.10409    | 0.10409    | 0.10409    |   0.0 |  0.32
Modify  | 2.4112     | 2.4112     | 2.4112     |   0.0 |  7.44
Other   |            | 0.03707    |            |       |  0.11

Nlocal:    144 ave 144 max 144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5541 ave 5541 max 5541 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    74662 ave 74662 max 74662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 74662
Ave neighs/atom = 518.486
Neighbor list builds = 207
Dangerous builds = 0
Total wall time: 0:00:37
